1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C29H36N4O3 — CID 23885171

IUPAC1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1ccc(C2CC(=O)Nc3cc(C(=O)N4CCCNCC4)ccc3N2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C29H36N4O3/c1-20-8-10-21(11-9-20)26-19-27(34)31-24-18-23(28(35)32-16-5-14-30-15-17-32)12-13-25(24)33(26)29(36)22-6-3-2-4-7-22/h8-13,18,22,26,30H,2-7,14-17,19H2,1H3,(H,31,34)
InChIKeyBTFHGAAOFPTITO-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.43
Rot. Bonds3

About 1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one

1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 23885171) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID23885171
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1ccc(C2CC(=O)Nc3cc(C(=O)N4CCCNCC4)ccc3N2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C29H36N4O3/c1-20-8-10-21(11-9-20)26-19-27(34)31-24-18-23(28(35)32-16-5-14-30-15-17-32)12-13-25(24)33(26)29(36)22-6-3-2-4-7-22/h8-13,18,22,26,30H,2-7,14-17,19H2,1H3,(H,31,34)
InChIKeyBTFHGAAOFPTITO-UHFFFAOYSA-N
XLogP4.43
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-(1,4-diazepane-1-carbonyl)-1-(3-fluorobenzoyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23769731
1-(1,3-benzodioxole-5-carbonyl)-2-(4-methylphenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23962053
7-(1,4-diazepane-1-carbonyl)-2-phenyl-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23903668
1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23852258
N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23851572
7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23766365
7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23996433
4-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 139000918
1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23852140
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
6-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 95475622

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 23885171) is 1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is Cc1ccc(C2CC(=O)Nc3cc(C(=O)N4CCCNCC4)ccc3N2C(=O)C2CCCCC2)cc1.
What is the InChIKey of 1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is BTFHGAAOFPTITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-20-8-10-21(11-9-20)26-19-27(34)31-24-18-23(28(35)32-16-5-14-30-15-17-32)12-13-25(24)33(26)29(36)22-6-3-2-4-7-22/h8-13,18,22,26,30H,2-7,14-17,19H2,1H3,(H,31,34).
What are the key properties of 1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 488.63 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 23885171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).